4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid

C12H11BrN2O2 — CID 4961912

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Br
InChIInChI=1S/C12H11BrN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyXBWZVHNQPHRSAL-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.95
Rot. Bonds2

About 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid

4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid (PubChem CID 4961912) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid
PubChem CID4961912
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Br
InChIInChI=1S/C12H11BrN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyXBWZVHNQPHRSAL-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid (CID 4961912) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid is Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid?
The InChIKey is XBWZVHNQPHRSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid has a molecular weight of 295.14 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 4961912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).